Carebastine-d5

CAT: 0572-TRC-C183442-1MGSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-C183442-1MGSize:1 mg

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CAS Number

1189661-02-6

Synonyms

4-[4-[4-(Diphenylmethoxy-d5)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetic Acid;

Hazard Statement

Not a hazardous substance according to GHS.

Purity

>95% (HPLC)

Smiles

O=C(C1=CC=C(C(C)(C)C(O)=O)C=C1)CCCN(CC2)CCC2OC(C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])C4=CC=CC=C4

Molecular Formula

C32H32D5NO4

Molecular Weight

504.67

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Carebastine-d5

CAS Number	1189661-02-6
PubChem CID	46780187
IUPAC Name	2-methyl-2-[4-[4-[4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidin-1-yl]butanoyl]phenyl]propanoic acid
Molecular Formula	C32H37NO4
Molecular Weight	504.7
XLogP	3.6
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	37
Formal Charge	0
Complexity	690

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)OC3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)C(C)(C)C(=O)O)[2H])[2H]

InChI

InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/i3D,5D,6D,10D,11D

InChIKey

XGHOVGYJHWQGCC-KILXEUBNSA-N

Chemical Structure

2D Structure

CAS: 1189661-02-6

CID: 46780187

Formula: C32H37NO4

MW: 504.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	504.7
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	504.30364239
Monoisotopic Mass	504.30364239
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	690
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-121356S-01	Carebastine-d5
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BA5410-25	Carebastine
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Carebastine-d5

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